(5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C12H15F3N4O — CID 114490508

IUPAC(5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C12H15F3N4O/c1-2-3-9-16-10(18-17-9)11(20)19-6-4-8(5-7-19)12(13,14)15/h4H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyWHMPCYSBOWYOPO-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.09
Rot. Bonds3

About (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114490508) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114490508
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C12H15F3N4O/c1-2-3-9-16-10(18-17-9)11(20)19-6-4-8(5-7-19)12(13,14)15/h4H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyWHMPCYSBOWYOPO-UHFFFAOYSA-N
XLogP2.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114490508) is (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CCCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1.
What is the InChIKey of (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is WHMPCYSBOWYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-2-3-9-16-10(18-17-9)11(20)19-6-4-8(5-7-19)12(13,14)15/h4H,2-3,5-7H2,1H3,(H,16,17,18).
What are the key properties of (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 288.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114490508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).